Cas no 305381-76-4 (5-Benzothiazolecarboxylicacid, 2,4-dimethyl-)
305381-76-4 structure
Product Name:5-Benzothiazolecarboxylicacid, 2,4-dimethyl-
CAS No:305381-76-4
MF:C10H9NO2S
MW:207.248961210251
CID:299974
PubChem ID:45077090
Update Time:2025-04-19
5-Benzothiazolecarboxylicacid, 2,4-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 5-Benzothiazolecarboxylicacid, 2,4-dimethyl-
- 5-Benzothiazolecarboxylicacid,2,4-dimethyl-(9CI)
- 2,4-dimethyl-1,3-benzothiazole-5-carboxylic acid
- DTXSID00663250
- 305381-76-4
-
- Inchi： 1S/C10H9NO2S/c1-5-7(10(12)13)3-4-8-9(5)11-6(2)14-8/h3-4H,1-2H3,(H,12,13)
- InChI Key： XJOVCLHWXYYSMU-UHFFFAOYSA-N
- SMILES： S1C(C)=NC2=C1C=CC(C(=O)O)=C2C
Computed Properties
- Exact Mass: 207.03547
- Monoisotopic Mass: 207.03539970g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 246
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 78.4?2
Experimental Properties
- PSA: 50.19
5-Benzothiazolecarboxylicacid, 2,4-dimethyl- Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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